#2,3,6,7-tetramethyl, 1,4-Naphthoquinone        
#Agnes 10/09  
CONFLIST NTT        NTTBK NTT01 NTT-1 NTTDM

NATOM    NTTDM      0
NATOM    NTTBK      0
NATOM    NTT01      30
NATOM    NTT-1      30

IATOM    NTT01  C1  0
IATOM    NTT01  O1  1
IATOM    NTT01  C2  2
IATOM    NTT01  C2M 3
IATOM    NTT01  C3  4
IATOM    NTT01  C3M 5
IATOM    NTT01  C4  6
IATOM    NTT01  O4  7
IATOM    NTT01  C5  8
IATOM    NTT01  H5  9
IATOM    NTT01  C6  10
IATOM    NTT01  C6M 11
IATOM    NTT01  C7  12
IATOM    NTT01  C7M 13
IATOM    NTT01  C8  14
IATOM    NTT01  H8  15
IATOM    NTT01  C9  16
IATOM    NTT01  C10 17
IATOM    NTT01 1H2M 18
IATOM    NTT01 2H2M 19
IATOM    NTT01 3H2M 20
IATOM    NTT01 1H3M 21
IATOM    NTT01 2H3M 22
IATOM    NTT01 3H3M 23
IATOM    NTT01 1H6M 24
IATOM    NTT01 2H6M 25
IATOM    NTT01 3H6M 26
IATOM    NTT01 1H7M 27
IATOM    NTT01 2H7M 28
IATOM    NTT01 3H7M 29
IATOM    NTT-1  C1  0
IATOM    NTT-1  O1  1
IATOM    NTT-1  C2  2
IATOM    NTT-1  C2M 3
IATOM    NTT-1  C3  4
IATOM    NTT-1  C3M 5
IATOM    NTT-1  C4  6
IATOM    NTT-1  O4  7
IATOM    NTT-1  C5  8
IATOM    NTT-1  H5  9
IATOM    NTT-1  C6  10
IATOM    NTT-1  C6M 11
IATOM    NTT-1  C7  12
IATOM    NTT-1  C7M 13
IATOM    NTT-1  C8  14
IATOM    NTT-1  H8  15
IATOM    NTT-1  C9  16
IATOM    NTT-1  C10 17
IATOM    NTT-1 1H2M 18
IATOM    NTT-1 2H2M 19
IATOM    NTT-1 3H2M 20
IATOM    NTT-1 1H3M 21
IATOM    NTT-1 2H3M 22
IATOM    NTT-1 3H3M 23
IATOM    NTT-1 1H6M 24
IATOM    NTT-1 2H6M 25
IATOM    NTT-1 3H6M 26
IATOM    NTT-1 1H7M 27
IATOM    NTT-1 2H7M 28
IATOM    NTT-1 3H7M 29




ATOMNAME NTT01    0  C1
ATOMNAME NTT01    1  O1 
ATOMNAME NTT01    2  C2 
ATOMNAME NTT01    3  C2M
ATOMNAME NTT01    4  C3 
ATOMNAME NTT01    5  C3M
ATOMNAME NTT01    6  C4 
ATOMNAME NTT01    7  O4 
ATOMNAME NTT01    8  C5 
ATOMNAME NTT01    9  H5 
ATOMNAME NTT01   10  C6 
ATOMNAME NTT01   11  C6M
ATOMNAME NTT01   12  C7 
ATOMNAME NTT01   13  C7M
ATOMNAME NTT01   14  C8 
ATOMNAME NTT01   15  H8 
ATOMNAME NTT01   16  C9 
ATOMNAME NTT01   17  C10 
ATOMNAME NTT01   18 1H2M
ATOMNAME NTT01   19 2H2M
ATOMNAME NTT01   20 3H2M
ATOMNAME NTT01   21 1H3M
ATOMNAME NTT01   22 2H3M
ATOMNAME NTT01   23 3H3M
ATOMNAME NTT01   24 1H6M
ATOMNAME NTT01   25 2H6M
ATOMNAME NTT01   26 3H6M
ATOMNAME NTT01   27 1H7M
ATOMNAME NTT01   28 2H7M
ATOMNAME NTT01   29 3H7M
ATOMNAME NTT-1    0  C1
ATOMNAME NTT-1    1  O1
ATOMNAME NTT-1    2  C2
ATOMNAME NTT-1    3  C2M
ATOMNAME NTT-1    4  C3
ATOMNAME NTT-1    5  C3M
ATOMNAME NTT-1    6  C4
ATOMNAME NTT-1    7  O4
ATOMNAME NTT-1    8  C5
ATOMNAME NTT-1    9  H5
ATOMNAME NTT-1   10  C6
ATOMNAME NTT-1   11  C6M
ATOMNAME NTT-1   12  C7
ATOMNAME NTT-1   13  C7M
ATOMNAME NTT-1   14  C8
ATOMNAME NTT-1   15  H8
ATOMNAME NTT-1   16  C9
ATOMNAME NTT-1   17  C10
ATOMNAME NTT-1   18 1H2M
ATOMNAME NTT-1   19 2H2M
ATOMNAME NTT-1   20 3H2M
ATOMNAME NTT-1   21 1H3M
ATOMNAME NTT-1   22 2H3M
ATOMNAME NTT-1   23 3H3M
ATOMNAME NTT-1   24 1H6M
ATOMNAME NTT-1   25 2H6M
ATOMNAME NTT-1   26 3H6M
ATOMNAME NTT-1   27 1H7M
ATOMNAME NTT-1   28 2H7M
ATOMNAME NTT-1   29 3H7M


#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   NTT01      0

PKA      NTT01      0.0

ELECTRON NTT01      0

EM       NTT01      0.0

RXN      NTT01      -3.437

PROTON   NTT-1      0

PKA      NTT-1      0.0

ELECTRON NTT-1      1

EM       NTT-1      -281

RXN      NTT-1      -15.475


#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  NTT01  C1  sp2       0     O1  0     C2  0     C9
CONNECT  NTT01  O1  s         0     C1
CONNECT  NTT01  C2  sp2       0     C2M 0     C1  0     C3
CONNECT  NTT01  C2M sp3       0     C2  0    1H2M 0    2H2M 0    3H2M
CONNECT  NTT01  C3  sp2       0     C2  0     C3M 0     C4
CONNECT  NTT01  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M
CONNECT  NTT01  C4  sp2       0     C3  0     O4  0     C10
CONNECT  NTT01  O4  s         0     C4
CONNECT  NTT01  C5  sp2       0     C10 0     H5  0     C6
CONNECT  NTT01  H5  s         0     C5
CONNECT  NTT01  C6  sp2       0     C5  0     C7  0     C6M
CONNECT  NTT01  C6M sp3       0     C6  0    1H6M 0    2H6M 0    3H6M
CONNECT  NTT01  C7  sp2       0     C8  0     C6  0     C7M
CONNECT  NTT01  C7M sp3       0     C7  0    1H7M 0    2H7M 0    3H7M
CONNECT  NTT01  C8  sp2       0     C7  0     C9  0     H8 
CONNECT  NTT01  H8  s         0     C8  
CONNECT  NTT01  C9  sp2       0     C1  0     C8  0     C10
CONNECT  NTT01  C10 sp2       0     C4  0     C5  0     C9
CONNECT  NTT01 1H2M s         0     C2M
CONNECT  NTT01 2H2M s         0     C2M
CONNECT  NTT01 3H2M s         0     C2M
CONNECT  NTT01 1H3M s         0     C3M
CONNECT  NTT01 2H3M s         0     C3M
CONNECT  NTT01 3H3M s         0     C3M
CONNECT  NTT01 1H6M s         0     C6M
CONNECT  NTT01 2H6M s         0     C6M
CONNECT  NTT01 3H6M s         0     C6M
CONNECT  NTT01 1H7M s         0     C7M
CONNECT  NTT01 2H7M s         0     C7M
CONNECT  NTT01 3H7M s         0     C7M

CONNECT  NTT-1  C1  sp2       0     O1  0     C2  0     C9
CONNECT  NTT-1  O1  s         0     C1
CONNECT  NTT-1  C2  sp2       0     C2M 0     C1  0     C3
CONNECT  NTT-1  C2M sp3       0     C2  0    1H2M 0    2H2M 0    3H2M
CONNECT  NTT-1  C3  sp2       0     C2  0     C3M 0     C4
CONNECT  NTT-1  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M
CONNECT  NTT-1  C4  sp2       0     C3  0     O4  0     C10
CONNECT  NTT-1  O4  s         0     C4
CONNECT  NTT-1  C5  sp2       0     C10 0     H5  0     C6
CONNECT  NTT-1  H5  s         0     C5
CONNECT  NTT-1  C6  sp2       0     C5  0     C7  0     C6M
CONNECT  NTT-1  C6M sp3       0     C6  0    1H6M 0    2H6M 0    3H6M
CONNECT  NTT-1  C7  sp2       0     C8  0     C6  0     C7M
CONNECT  NTT-1  C7M sp3       0     C7  0    1H7M 0    2H7M 0    3H7M
CONNECT  NTT-1  C8  sp2       0     C7  0     C9  0     H8
CONNECT  NTT-1  H8  s         0     C8
CONNECT  NTT-1  C9  sp2       0     C1  0     C8  0     C10
CONNECT  NTT-1  C10 sp2       0     C4  0     C5  0     C9
CONNECT  NTT-1 1H2M s         0     C2M
CONNECT  NTT-1 2H2M s         0     C2M
CONNECT  NTT-1 3H2M s         0     C2M
CONNECT  NTT-1 1H3M s         0     C3M
CONNECT  NTT-1 2H3M s         0     C3M
CONNECT  NTT-1 3H3M s         0     C3M
CONNECT  NTT-1 1H6M s         0     C6M
CONNECT  NTT-1 2H6M s         0     C6M
CONNECT  NTT-1 3H6M s         0     C6M
CONNECT  NTT-1 1H7M s         0     C7M
CONNECT  NTT-1 2H7M s         0     C7M
CONNECT  NTT-1 3H7M s         0     C7M


#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   NTT    C1  1.70
RADIUS   NTT    O1  1.40
RADIUS   NTT    C2  1.70
RADIUS   NTT    C2M 1.70
RADIUS   NTT    C3  1.70
RADIUS   NTT    C3M 1.70
RADIUS   NTT    C4  1.70
RADIUS   NTT    O4  1.40
RADIUS   NTT    C5  1.70
RADIUS   NTT    H5  1.00
RADIUS   NTT    C6  1.70
RADIUS   NTT    C6M 1.70
RADIUS   NTT    C7  1.70
RADIUS   NTT    C7M 1.70
RADIUS   NTT    C8  1.70
RADIUS   NTT    H8  1.00
RADIUS   NTT    C9  1.70
RADIUS   NTT    C10 1.70
RADIUS   NTT   1H2M 1.00
RADIUS   NTT   2H2M 1.00
RADIUS   NTT   3H2M 1.00
RADIUS   NTT   1H3M 1.00
RADIUS   NTT   2H3M 1.00
RADIUS   NTT   3H3M 1.00
RADIUS   NTT   1H6M 1.00
RADIUS   NTT   2H6M 1.00
RADIUS   NTT   3H6M 1.00
RADIUS   NTT   1H7M 1.00
RADIUS   NTT   2H7M 1.00
RADIUS   NTT   3H7M 1.00


#NEUTRAL------
#23456789A123456789B123456789C
#opt ub3lyp/lanl2dz nosymm geom=connectivity  pop=chelpg scf(maxcycle=600)  Agnes 10/09
CHARGE   NTT01  C1   0.47
CHARGE   NTT01  O1  -0.48
CHARGE   NTT01  C2  -0.08
CHARGE   NTT01  C2M  0.01
CHARGE   NTT01  C3  -0.12
CHARGE   NTT01  C3M -0.06
CHARGE   NTT01  C4   0.57
CHARGE   NTT01  O4  -0.52
CHARGE   NTT01  C5  -0.10
CHARGE   NTT01  H5   0.12
CHARGE   NTT01  C6   0.10
CHARGE   NTT01  C6M -0.26
CHARGE   NTT01  C7   0.07
CHARGE   NTT01  C7M -0.23
CHARGE   NTT01  C8  -0.12
CHARGE   NTT01  H8   0.12
CHARGE   NTT01  C9  -0.06
CHARGE   NTT01  C10 -0.16
CHARGE   NTT01 1H2M  0.03
CHARGE   NTT01 2H2M  0.03
CHARGE   NTT01 3H2M  0.03
CHARGE   NTT01 1H3M  0.05 
CHARGE   NTT01 2H3M  0.05
CHARGE   NTT01 3H3M  0.05
CHARGE   NTT01 1H6M  0.09
CHARGE   NTT01 2H6M  0.08
CHARGE   NTT01 3H6M  0.08
CHARGE   NTT01 1H7M  0.08
CHARGE   NTT01 2H7M  0.08
CHARGE   NTT01 3H7M  0.08
CHARGE   NTT-1  C1   0.35
CHARGE   NTT-1  O1  -0.61
CHARGE   NTT-1  C2  -0.12
CHARGE   NTT-1  C2M  0.02
CHARGE   NTT-1  C3  -0.13
CHARGE   NTT-1  C3M  0.00
CHARGE   NTT-1  C4   0.36
CHARGE   NTT-1  O4  -0.62
CHARGE   NTT-1  C5  -0.17
CHARGE   NTT-1  H5   0.11
CHARGE   NTT-1  C6   0.08
CHARGE   NTT-1  C6M -0.31
CHARGE   NTT-1  C7   0.07
CHARGE   NTT-1  C7M -0.29
CHARGE   NTT-1  C8  -0.18
CHARGE   NTT-1  H8   0.11
CHARGE   NTT-1  C9  -0.06
CHARGE   NTT-1  C10 -0.08
CHARGE   NTT-1 1H2M  0.00
CHARGE   NTT-1 2H2M  0.01
CHARGE   NTT-1 3H2M -0.01
CHARGE   NTT-1 1H3M  0.00
CHARGE   NTT-1 2H3M  0.01
CHARGE   NTT-1 3H3M  0.00
CHARGE   NTT-1 1H6M  0.08
CHARGE   NTT-1 2H6M  0.08
CHARGE   NTT-1 3H6M  0.08
CHARGE   NTT-1 1H7M  0.08
CHARGE   NTT-1 2H7M  0.07
CHARGE   NTT-1 3H7M  0.07




#TORSION  NTT    O2   C2   C1   O1   f        0.0         1    180.00  
#TORSION  NTT    C8   C9   C1   O1   f        0.0         1    180.00  

#TORSION  NTT    C7   C6   C5   C10  f        0.0         1      0.00 
#TORSION  NTT    H5   C5   C10  C4   f        0.0         1      0.00
#TORSION  NTT    C6   C7   C8   C9   f        0.0         1      0.00

#TORSION  NTT    C7   C8   C9   C1   f        0.0         1      0.00 
#TORSION  NTT    C5   C6   C7   C8   f        0.0         1      0.00
#TORSION  NTT    H5   C5   C6   C7   f        0.0         1    180.00
#TORSION  NTT    C6   C5   C10  C9   f        0.0         1    180.00 
#TORSION  NTT    C6   C5   C10  C4   f        0.0         1      0.00 

#TORSION  NTT    H5   C5   C10  C4   f        0.0         1      0.00

#ParaNam|Res  |Atom|Param/toggle
TRANS    NTT          t

#====================================
#        Res    #
#23456789012345678901234567890123
#-------|-----|----|----|----|----|
#SPIN     NTT   0     C9 - C10- C1

#=========================================================================
#        Res    #      Axis     Rotated_Atoms
#23456789012345678901234567890123
#-------|-----|----|---------|----|----|----|----|----|----|----|
ROTAMER  NTT   0     C1 - C4   WHOLE_CONF
ROTAMER  NTT   1     C9 - C10  WHOLE_CONF

